WOF4
Alexandria ALEXAlex-ID: agm005288724 · Space group: P2_1/c (#14)
Basic Information
Formula
WOF4
Alex-ID
agm005288724
Elements
3
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
814.54
ų
Cell a
17.9151
Å
Cell b
5.6311
Å
Cell c
8.0760
Å
α angle
88.82
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
WOF4
W
8.00 · 16.7%
O
8.00 · 16.7%
F
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0396
eV/atom
Formation energy
-2.6486
eV/atom
Corrected total energy
-315.8826
eV
Raw total energy
-275.4563
eV
Electronic Structure
Indirect band gap
4.9090
eV
Direct band gap
4.9090
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6143
μB
Additional Information
Prototype ID
ABC4_438_spg14
Decomposition
WOF4
Computed at
2024-10-09 12:25:33
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288724).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005288724
data_agm005288724
_cell_length_a 17.91512
_cell_length_b 5.63107
_cell_length_c 8.07598
_cell_angle_alpha 88.82181
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 814.54372
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W1 W 0.14275 0.74225 0.98634 1.00000
W2 W 0.60974 0.73984 0.89656 1.00000
W3 W 0.35725 0.74225 0.48634 1.00000
W4 W 0.89026 0.73984 0.39656 1.00000
W5 W 0.10974 0.26016 0.60344 1.00000
W6 W 0.64275 0.25775 0.51366 1.00000
W7 W 0.39026 0.26016 0.10344 1.00000
W8 W 0.85725 0.25775 0.01366 1.00000
O1 O 0.92512 0.90809 0.55337 1.00000
O2 O 0.57488 0.90809 0.05337 1.00000
O3 O 0.36051 0.55980 0.65730 1.00000
O4 O 0.13949 0.55980 0.15730 1.00000
O5 O 0.86051 0.44020 0.84270 1.00000
O6 O 0.63949 0.44020 0.34270 1.00000
O7 O 0.42512 0.09191 0.94663 1.00000
O8 O 0.07488 0.09191 0.44663 1.00000
F1 F 0.64907 0.99782 0.75176 1.00000
F2 F 0.85093 0.99782 0.25176 1.00000
F3 F 0.86915 0.96150 0.91557 1.00000
F4 F 0.63085 0.96150 0.41557 1.00000
F5 F 0.24647 0.79353 0.96111 1.00000
F6 F 0.25353 0.79353 0.46111 1.00000
F7 F 0.04269 0.74323 0.91336 1.00000
F8 F 0.52832 0.74013 0.74837 1.00000
F9 F 0.45731 0.74323 0.41336 1.00000
F10 F 0.97168 0.74013 0.24837 1.00000
F11 F 0.70972 0.70023 0.96530 1.00000
F12 F 0.79028 0.70023 0.46530 1.00000
F13 F 0.08385 0.56493 0.52428 1.00000
F14 F 0.41615 0.56493 0.02428 1.00000
F15 F 0.15699 0.49723 0.81443 1.00000
F16 F 0.65699 0.50277 0.68557 1.00000
F17 F 0.34301 0.49723 0.31443 1.00000
F18 F 0.84301 0.50277 0.18557 1.00000
F19 F 0.58385 0.43507 0.97572 1.00000
F20 F 0.91615 0.43507 0.47572 1.00000
F21 F 0.20972 0.29977 0.53470 1.00000
F22 F 0.29028 0.29977 0.03470 1.00000
F23 F 0.02832 0.25987 0.75163 1.00000
F24 F 0.54269 0.25677 0.58664 1.00000
F25 F 0.47168 0.25987 0.25163 1.00000
F26 F 0.95731 0.25677 0.08664 1.00000
F27 F 0.74647 0.20647 0.53889 1.00000
F28 F 0.75353 0.20647 0.03889 1.00000
F29 F 0.36915 0.03850 0.58443 1.00000
F30 F 0.13085 0.03850 0.08443 1.00000
F31 F 0.14907 0.00218 0.74824 1.00000
F32 F 0.35093 0.00218 0.24824 1.00000
